(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C27H23FN6O — CID 52917816

IUPAC(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1
InChIInChI=1S/C27H23FN6O/c28-21-7-8-22(25-29-10-4-11-30-25)23(13-21)26(35)33-14-19-16-34(17-20(19)15-33)27-31-12-9-24(32-27)18-5-2-1-3-6-18/h1-13,19-20H,14-17H2
InChIKeyXHXFKEFWJIAYJZ-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.95
Rot. Bonds4

About (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 52917816) has the molecular formula C27H23FN6O and a molecular weight of 466.52 g/mol. Its IUPAC name is (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID52917816
Molecular FormulaC27H23FN6O
Molecular Weight466.52 g/mol
Exact Mass466.19
IUPAC Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1
InChIInChI=1S/C27H23FN6O/c28-21-7-8-22(25-29-10-4-11-30-25)23(13-21)26(35)33-14-19-16-34(17-20(19)15-33)27-31-12-9-24(32-27)18-5-2-1-3-6-18/h1-13,19-20H,14-17H2
InChIKeyXHXFKEFWJIAYJZ-UHFFFAOYSA-N
XLogP3.95
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 52917816) is (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is O=C(c1cc(F)ccc1-c1ncccn1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1.
What is the InChIKey of (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is XHXFKEFWJIAYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O/c28-21-7-8-22(25-29-10-4-11-30-25)23(13-21)26(35)33-14-19-16-34(17-20(19)15-33)27-31-12-9-24(32-27)18-5-2-1-3-6-18/h1-13,19-20H,14-17H2.
What are the key properties of (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 466.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 52917816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).